4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride

C25H33Cl2N5O3 — CID 171688424

IUPAC4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride
SMILESCN(CC1(O)CCN(c2ccnc3cccnc23)CC1)C(=O)c1ccc(OCCCN)cc1.Cl.Cl
InChIInChI=1S/C25H31N5O3.2ClH/c1-29(24(31)19-5-7-20(8-6-19)33-17-3-12-26)18-25(32)10-15-30(16-11-25)22-9-14-27-21-4-2-13-28-23(21)22;;/h2,4-9,13-14,32H,3,10-12,15-18,26H2,1H3;2*1H
InChIKeyGQOFLZFSMIQVRD-UHFFFAOYSA-N
MW522.48 g/mol
LogP3.30
Rot. Bonds8

About 4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride

4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride (PubChem CID 171688424) has the molecular formula C25H33Cl2N5O3 and a molecular weight of 522.48 g/mol. Its IUPAC name is 4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride
PubChem CID171688424
Molecular FormulaC25H33Cl2N5O3
Molecular Weight522.48 g/mol
Exact Mass521.20
IUPAC Name4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride
SMILESCN(CC1(O)CCN(c2ccnc3cccnc23)CC1)C(=O)c1ccc(OCCCN)cc1.Cl.Cl
InChIInChI=1S/C25H31N5O3.2ClH/c1-29(24(31)19-5-7-20(8-6-19)33-17-3-12-26)18-25(32)10-15-30(16-11-25)22-9-14-27-21-4-2-13-28-23(21)22;;/h2,4-9,13-14,32H,3,10-12,15-18,26H2,1H3;2*1H
InChIKeyGQOFLZFSMIQVRD-UHFFFAOYSA-N
XLogP3.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide
CID 110153963
5-amino-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylpentanamide
CID 110153944
4-(2-aminoethoxy)-N-[[4-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide
CID 110153965
3-(3-aminopropoxy)-N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methylbenzamide
CID 110158915
4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 124976596
4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
CID 124954904
2-[4-[[4-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-4-yl]methyl-methylcarbamoyl]phenoxy]acetic acid
CID 110153983
4-(aminomethyl)-N-[[4-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide
CID 110153954
3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 110153924
4-(2-aminoethoxy)-N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methylbenzamide
CID 124994678
4-(2-aminoethoxy)-N-[[3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methylbenzamide
CID 110154270
N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide
CID 110155269

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride?
The IUPAC name of 4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride (CID 171688424) is 4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride.
What is the SMILES notation for 4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride?
The canonical SMILES for 4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride is CN(CC1(O)CCN(c2ccnc3cccnc23)CC1)C(=O)c1ccc(OCCCN)cc1.Cl.Cl.
What is the InChIKey of 4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride?
The InChIKey is GQOFLZFSMIQVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3.2ClH/c1-29(24(31)19-5-7-20(8-6-19)33-17-3-12-26)18-25(32)10-15-30(16-11-25)22-9-14-27-21-4-2-13-28-23(21)22;;/h2,4-9,13-14,32H,3,10-12,15-18,26H2,1H3;2*1H.
What are the key properties of 4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride?
4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride has a molecular weight of 522.48 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride is sourced from PubChem (CID 171688424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).